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131842-27-8

131842-27-8 | Benzoic acid, 5-bromo-2-isothiocyanato-, methyl ester

CAS No: 131842-27-8 Catalog No: AG000ZTE MDL No:

Product Description

Catalog Number:
AG000ZTE
Chemical Name:
Benzoic acid, 5-bromo-2-isothiocyanato-, methyl ester
CAS Number:
131842-27-8
Molecular Formula:
C9H6BrNO2S
Molecular Weight:
272.1184
IUPAC Name:
methyl 5-bromo-2-isothiocyanatobenzoate
InChI:
InChI=1S/C9H6BrNO2S/c1-13-9(12)7-4-6(10)2-3-8(7)11-5-14/h2-4H,1H3
InChI Key:
BOVYMTDISMCWLI-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(cc1C(=O)OC)Br

Properties

Complexity:
266  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
270.93g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
272.116g/mol
Monoisotopic Mass:
270.93g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
70.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9  

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